Results 121 to 130 of about 753,984 (343)
Advanced Functional Materials, EarlyView.This review systematically highlights the latest achievements in mixed‐valence states relevant to hydrogen and oxygen evolution reactions, providing essential insights into future directions and methods for large‐scale practical implementation. This critical review is expected to provide an overview of recent advancements in diverse valence‐state metal
Jitendra N. Tiwari +4 more
wiley +1 more source
Acta Crystallographica Section E: Crystallographic CommunicationsIn the title compound, C25H17NO3, the torsion angle associated with the phenyl benzoate group is −173.7 (2)° and that for the benzyloxy group is −174.8 (2)° establishing an anti-type conformation.
Mahadevaiah Harish Kumar +4 more
doaj +1 more source
Perspective on density functional theory
, 2012 Density functional theory (DFT) is an incredible success story. The low computational cost, combined with useful (but not yet chemical) accuracy, has made DFT a standard technique in most branches of chemistry and materials science.
Burke, Kieron
core +1 more source
From Single Atoms to Nanoparticles: Pathways Toward Efficient and Durable Pt/TiO2 Photocatalysts
Advanced Functional Materials, EarlyView.Platinum single atoms on TiO2 nanosheets evolve into clusters and nanoparticles under ethanol photoreforming and thermal treatments. By controlling deposition and post‐treatments, particle size and location on specific facets are modulated. The study reveals how stability pathways determine efficiency, guiding the design of more durable photocatalysts.
Juan José Delgado +6 more
wiley +1 more source
DFTS on Irregular Grids: The Anterpolated DFT
, 1992 Abstract : In many instances the discrete Fourier transform (DFT) is desired for a data set that occurs on an irregular grid. Commonly the data are interpolated to a regular grid, and a fast Fourier transform (FFT) is then applied. A drawback to this approach is that typically the data have unknown smoothness properties, so that the error in the ...
openaire +3 more sources
Structural and Mechanical Properties of Orthorhombic Libeh3: AB-Initio Study
Annals of West University of Timisoara: PhysicsThe structural parameters and the elastic properties of orthorhombic LiBeH3 material were predicted theoretically using the density functional theory (DFT).
Rahrah M. +4 more
doaj +1 more source
Efficacy of the DFT+U formalism for modeling hole polarons in perovskite oxides
, 2014 We investigate the formation of self-trapped holes (STH) in three prototypical perovskites (SrTiO3, BaTiO3, PbTiO3) using a combination of density functional theory (DFT) calculations with local potentials and hybrid functionals.
Erhart, Paul +3 more
core +1 more source
Predicting Atomic Charges in MOFs by Topological Charge Equilibration
Advanced Functional Materials, EarlyView.An atomic charge prediction method is presented that is able to accurately reproduce ab‐initio‐derived reference charges for a large number of metal–organic frameworks. Based on a topological charge equilibration scheme, static charges that fulfill overall neutrality are quickly generated.
Babak Farhadi Jahromi +2 more
wiley +1 more source
Physical properties of ternary chloro-perovskites KTCl3 (T = Ge, Al) for optoelectronic applications
Open PhysicsThis study uses density functional theory to investigate various properties of ternary chloro-perovskites, KTCl3 (T = Ge or Al). Both compounds have a cubic structure with lattice parameters of 5.159 Å for KAlCl3 and 5.378 Å for KGeCl3.
Tahir Muhammad +10 more
doaj +1 more source
Antioxidants, 2019 Antioxidant peptides derived from natural products have superior performance and broader application prospects. In this study, five novel antioxidant peptides were prepared from Paeonia ostii (P.
Min Wang +6 more
doaj +1 more source